logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01588363

MMsINC code: MMs02243920

Type: Neutral
Formula: C22H20N6O2
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(c1)-c1nc(nc(c1)-c1ccc(OC)cc1)N)N
InChI:   InChI=1/C22H20N6O2/c1-29-15-7-3-13(4-8-15)17-11-19(27-21(23)25-17)20-12-18(26-22(24)28-20)14-5-9-16(30-2)10-6-14/h3-12H,1-2H3,(H2,23,25,27)(H2,24,26,28)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=44.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.442 g/mol  logS: -7.09094  SlogP: 3.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00216761  Sterimol/B1: 2.37524  Sterimol/B2: 2.37798  Sterimol/B3: 4.73414
  Sterimol/B4: 7.46179  Sterimol/L: 22.4778 
 
 Surface and Volume Properties
  Accessible surface: 704.529  Positive charged surface: 473.378  Negative charged surface: 220.079  Volume: 374.75
  Hydrophobic surface: 468.691  Hydrophilic surface: 235.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.